pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.43	Datawarrior	2	1	C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12
4.4299998	OCHEM	2	1	C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12
4.42999982833862	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12